TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.481 | Formula: C23H28N2O2
H donors: 1 H acceptors: 1 LogP: 5.7 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCC(NCc1coc(n1)c1ccc(cc1)Oc1ccccc1)C
InChi: 1S/C23H28N2O2/c1-3-4-6-9-18(2)24-16-20-17-26-23(25-20)19-12-14-22(15-13-19)27-21-10-7-5-8-11-21/h5,7-8,10-15,17-18,24H,3-4,6,9,16H2,1-2H3
InChiKey: JNUVAFMGBASYJZ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0469	0.1532	0.4244
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0016	0.0023
Leishmania major	DNA topoisomerase ii	0.0469	0.1532	0.368
Echinococcus granulosus	snurportin 1	0.0327	0.0963	0.5081
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	0.2581	1	1
Plasmodium falciparum	macrophage migration inhibitory factor	0.1123	0.4153	0.415
Schistosoma mansoni	tar DNA-binding protein	0.0187	0.0399	0.2089
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0469	0.1532	0.4244
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.1241	0.4628	0.4308
Schistosoma mansoni	hypothetical protein	0.0327	0.0963	0.5081
Echinococcus granulosus	tar DNA binding protein	0.0187	0.0399	0.2089
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0469	0.1532	0.4244
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0469	0.1532	0.4244
Plasmodium falciparum	DNA topoisomerase 2	0.0558	0.1888	0.1883
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0327	0.0963	0.2306
Plasmodium falciparum	DNA gyrase subunit A	0.2581	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0187	0.0399	0.2089
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.1123	0.4153	1
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0522	0.1743	0.4187
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0016	0.0052
Echinococcus multilocularis	snurportin 1	0.0327	0.0963	0.5081
Brugia malayi	RNA recognition motif domain containing protein	0.0187	0.0399	0.0962
Treponema pallidum	DNA gyrase, subunit A (gyrA)	0.2581	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0458	0.1089
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0558	0.1888	0.1883
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0016	0.0052
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0558	0.1888	1
Chlamydia trachomatis	DNA gyrase subunit B	0.1241	0.4628	0.4625
Brugia malayi	GRF zinc finger family protein	0.0089	0.0006	0.0015
Leishmania major	macrophage migration inhibitory factor-like protein	0.1123	0.4153	1
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.1123	0.4153	0.415
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0558	0.1888	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0725	0.1733
Plasmodium vivax	DNA topoisomerase II, putative	0.0558	0.1888	0.1883
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0558	0.1888	1
Schistosoma mansoni	tar DNA-binding protein	0.0187	0.0399	0.2089
Echinococcus multilocularis	geminin	0.0333	0.0988	0.5214
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.0051	0.0107
Loa Loa (eye worm)	hypothetical protein	0.01	0.0051	0.0107
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0016	0.0052
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0985	0.3602	1
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0558	0.1888	0.4546
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.123	0.4584	1
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0985	0.3602	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.0051	0.0122
Brugia malayi	TAR-binding protein	0.0187	0.0399	0.0962
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0016	0.0052
Brugia malayi	Bm-MIF-1, identical	0.1123	0.4153	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0016	0.0052
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.1123	0.4153	1
Schistosoma mansoni	hypothetical protein	0.0333	0.0988	0.5214
Loa Loa (eye worm)	TAR-binding protein	0.0187	0.0399	0.0948
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0558	0.1888	1
Entamoeba histolytica	DNA topoisomerase II, putative	0.0558	0.1888	0.4538
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.0051	0.0122
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0016	0.0052
Loa Loa (eye worm)	TOPoisomerase family member	0.0558	0.1888	0.4538
Trichomonas vaginalis	conserved hypothetical protein	0.1123	0.4153	1
Trypanosoma brucei	DNA topoisomerase ii	0.0985	0.3602	1
Schistosoma mansoni	tar DNA-binding protein	0.0187	0.0399	0.2089
Brugia malayi	RNA binding protein	0.0187	0.0399	0.0962
Leishmania major	mitochondrial DNA topoisomerase II	0.0985	0.3602	0.8671
Brugia malayi	Probable DNA topoisomerase II	0.0558	0.1888	0.4546
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.2581	1	1
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0522	0.1743	0.4187
Leishmania major	macrophage migration inhibitory factor-like protein	0.1123	0.4153	1
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.1241	0.4628	0.4625
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.1241	0.4628	0.4625
Mycobacterium ulcerans	DNA gyrase subunit B	0.1241	0.4628	0.4625
Plasmodium vivax	DNA gyrase subunit A, putative	0.2581	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0458	0.1089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0016	0.0052
Echinococcus granulosus	geminin	0.0333	0.0988	0.5214
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.1123	0.4153	0.415
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0187	0.0399	0.0948
Mycobacterium ulcerans	DNA gyrase subunit A	0.2581	1	1
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.1123	0.4153	1
Plasmodium vivax	DNA gyrase subunit B, putative	0.1241	0.4628	0.4625
Chlamydia trachomatis	DNA gyrase subunit A	0.0268	0.0725	0.0719
Loa Loa (eye worm)	RNA binding protein	0.0187	0.0399	0.0948
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0427	0.1364	0.2966
Brugia malayi	DNA topoisomerase III	0.0089	0.0006	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.0187	0.0399	0.2089
Toxoplasma gondii	DNA gyrase/topoisomerase IV, A subunit domain-containing protein	0.2581	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0187	0.0399	0.2089
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0558	0.1888	0.4538
Brugia malayi	DNA topoisomerase III beta-1	0.0089	0.0006	0.0015
Schistosoma mansoni	hypothetical protein	0.0333	0.0988	0.5214
Plasmodium falciparum	DNA gyrase subunit B	0.1241	0.4628	0.4625
Giardia lamblia	DNA topoisomerase II	0.0519	0.1732	0.4162
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0016	0.0039
Giardia lamblia	Macrophage migration inhibitory factor	0.1123	0.4153	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0558	0.1888	1
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0717	0.2527	0.2523
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0725	0.1733
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0558	0.1888	0.4546
Schistosoma mansoni	DNA topoisomerase II	0.0558	0.1888	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0814	0.2914	0.291

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.42 ug/ml	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro	ChEMBL.	No reference
IC50	= 1.6 ug/ml	DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23
Trypanosoma brucei gambiense
Trypanosoma brucei	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1861814

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1049067